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Information card for entry 1508880
Preview
Coordinates | 1508880.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C69 H78 F12 Fe2 N2 O15 P2 |
---|---|
Calculated formula | C69 H78 F12 Fe2 N2 O15 P2 |
SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C(=O)OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(COC(=O)[c]12[Fe]456789%10([cH]1[cH]4[cH]5[cH]26)[cH]1[cH]7[cH]8[cH]9[cH]%101)c3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.[n+]12cccc3c1c1[n+](cccc1cc3)CC2 |
Title of publication | Chemically-Responsive Complexation of A Diquaternary Salt with Bis(m-phenylene)-32-Crown-10 Derivatives and Host Substituent Effect on Complexation Geometry. |
Authors of publication | Yan, Xuzhou; Li, Zhengtao; Wei, Peifa; Huang, Feihe |
Journal of publication | Organic letters |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 3 |
Pages of publication | 534 - 537 |
a | 21.8315 ± 0.0006 Å |
b | 10.7382 ± 0.0003 Å |
c | 29.5987 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6938.9 ± 0.3 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 K |
Number of distinct elements | 7 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0553 |
Residual factor for significantly intense reflections | 0.0467 |
Weighted residual factors for significantly intense reflections | 0.1081 |
Weighted residual factors for all reflections included in the refinement | 0.1126 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1508880.html
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structural data.